N'-(3,3-dimethylbutyl)-N,N-dimethyl-1-phenylethane-1,2-diamine

C16H28N2 — CID 55023556

IUPACN'-(3,3-dimethylbutyl)-N,N-dimethyl-1-phenylethane-1,2-diamine
SMILESCN(C)C(CNCCC(C)(C)C)c1ccccc1
InChIInChI=1S/C16H28N2/c1-16(2,3)11-12-17-13-15(18(4)5)14-9-7-6-8-10-14/h6-10,15,17H,11-13H2,1-5H3
InChIKeyRSDGGNXOQALBPP-UHFFFAOYSA-N
MW248.41 g/mol
LogP3.32
Rot. Bonds6

About N'-(3,3-dimethylbutyl)-N,N-dimethyl-1-phenylethane-1,2-diamine

N'-(3,3-dimethylbutyl)-N,N-dimethyl-1-phenylethane-1,2-diamine (PubChem CID 55023556) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is N'-(3,3-dimethylbutyl)-N,N-dimethyl-1-phenylethane-1,2-diamine.

Molecular Properties

Compound NameN'-(3,3-dimethylbutyl)-N,N-dimethyl-1-phenylethane-1,2-diamine
PubChem CID55023556
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC NameN'-(3,3-dimethylbutyl)-N,N-dimethyl-1-phenylethane-1,2-diamine
SMILESCN(C)C(CNCCC(C)(C)C)c1ccccc1
InChIInChI=1S/C16H28N2/c1-16(2,3)11-12-17-13-15(18(4)5)14-9-7-6-8-10-14/h6-10,15,17H,11-13H2,1-5H3
InChIKeyRSDGGNXOQALBPP-UHFFFAOYSA-N
XLogP3.32
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,3-dimethyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)butan-1-amine
CID 60694080
N-ethyl-N-methyl-1-phenyl-N'-propylethane-1,2-diamine
CID 62419505
2-amino-N-[2-(dimethylamino)-2-phenylethyl]-2-methylpentanamide
CID 61251717
N-(3,3-dimethylbutyl)-N'-methyl-N'-phenylethane-1,2-diamine
CID 55085467
3,3-dimethyl-N-[2-(1-phenylethoxy)ethyl]butan-1-amine
CID 62567303
4-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-2,2-dimethylbutanenitrile
CID 65248514
(2R)-2-(dimethylamino)-2-phenylethanol
CID 10888273
N,N-dimethyl-1-phenylpropan-1-amine;ethane
CID 144553481
(1S)-N,N,N',N'-tetramethyl-1-phenylethane-1,2-diamine
CID 134927015
1-(4-tert-butylphenyl)-N'-ethyl-N,N-dimethylethane-1,2-diamine
CID 116905850
N'-[(3-bromophenyl)methyl]-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 43180724
4-tert-butyl-N-[2-(dimethylamino)-2-phenylethyl]benzamide
CID 45001444

Frequently Asked Questions

What is the IUPAC name of N'-(3,3-dimethylbutyl)-N,N-dimethyl-1-phenylethane-1,2-diamine?
The IUPAC name of N'-(3,3-dimethylbutyl)-N,N-dimethyl-1-phenylethane-1,2-diamine (CID 55023556) is N'-(3,3-dimethylbutyl)-N,N-dimethyl-1-phenylethane-1,2-diamine.
What is the SMILES notation for N'-(3,3-dimethylbutyl)-N,N-dimethyl-1-phenylethane-1,2-diamine?
The canonical SMILES for N'-(3,3-dimethylbutyl)-N,N-dimethyl-1-phenylethane-1,2-diamine is CN(C)C(CNCCC(C)(C)C)c1ccccc1.
What is the InChIKey of N'-(3,3-dimethylbutyl)-N,N-dimethyl-1-phenylethane-1,2-diamine?
The InChIKey is RSDGGNXOQALBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-16(2,3)11-12-17-13-15(18(4)5)14-9-7-6-8-10-14/h6-10,15,17H,11-13H2,1-5H3.
What are the key properties of N'-(3,3-dimethylbutyl)-N,N-dimethyl-1-phenylethane-1,2-diamine?
N'-(3,3-dimethylbutyl)-N,N-dimethyl-1-phenylethane-1,2-diamine has a molecular weight of 248.41 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,3-dimethylbutyl)-N,N-dimethyl-1-phenylethane-1,2-diamine is sourced from PubChem (CID 55023556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).